methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate

C45H55N9O6 — CID 130401406

About methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 130401406) has the molecular formula C45H55N9O6 and a molecular weight of 817.99 g/mol. Its IUPAC name is methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 130401406
• Molecular Formula: C45H55N9O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.43
• IUPAC Name: methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)NN(C(=O)[C@@H]1CCCC[C@@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCCN6C(=O)N(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H55N9O6/c1-27(2)53(50-43(56)59-5)42(55)36-12-8-7-11-35(36)40-46-26-38(48-40)34-21-20-32-23-31(18-19-33(32)24-34)29-14-16-30(17-15-29)37-25-47-41(49-37)39-13-9-10-22-52(39)45(58)54(28(3)4)51-44(57)60-6/h14-21,23-28,35-36,39H,7-13,22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36+,39-/m0/s1
• InChIKey: LZOKRBNKIACBLG-NCDDYKGKSA-N
• XLogP: 8.70
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate (CID 130401406) is methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate is COC(=O)NN(C(=O)[C@@H]1CCCC[C@@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCCN6C(=O)N(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is LZOKRBNKIACBLG-NCDDYKGKSA-N. The full InChI is InChI=1S/C45H55N9O6/c1-27(2)53(50-43(56)59-5)42(55)36-12-8-7-11-35(36)40-46-26-38(48-40)34-21-20-32-23-31(18-19-33(32)24-34)29-14-16-30(17-15-29)37-25-47-41(49-37)39-13-9-10-22-52(39)45(58)54(28(3)4)51-44(57)60-6/h14-21,23-28,35-36,39H,7-13,22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36+,39-/m0/s1.

What are the key properties of methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 817.99 g/mol, XLogP of 8.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130401406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).